Structural, electronic and spectral properties referring to hydrogen storage capacity in binary alloy ScB (n = 1–12) clusters
| Autor: | Haishen Huang, Yang Xiude, Ping Li, Qinxiang Gao, Bo Wu |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Absorption spectroscopy
Renewable Energy Sustainability and the Environment Chemistry Binding energy Energy Engineering and Power Technology 02 engineering and technology Time-dependent density functional theory 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Spectral line Dissociation (chemistry) 0104 chemical sciences Hydrogen storage Fuel Technology Adsorption Computational chemistry Physical chemistry Molecule 0210 nano-technology |
| Zdroj: | International Journal of Hydrogen Energy. 42:21086-21095 |
| ISSN: | 0360-3199 |
| DOI: | 10.1016/j.ijhydene.2017.06.233 |
| Popis: | Based on the DFT calculations within GGA approximation, we have systematically studied the ScB n ( n = 1–12) clusters and their hydrogen storage properties. The results show that the maximal adsorption for H 2 molecules is ScB 7 6H 2 structure with the hydrogen storage mass fraction about 9.11%. For ScB n · m H 2 clusters as n = 7 or 9–12, the average binding energies between 0.202 and 0.924 eV are suggestively conducive to hydrogen storage. In these medium clusters, the moderate adsorption strength can benefit application of hydrogen energy owning to easily adsorption and dissociation on H 2 molecules at room temperature and 1 bar pressure. Furthermore, the absorption spectrum is also investigated from TDDFT calculation. An obvious red-shift of spectral lines at 4.2 eV or 5.6 eV is detected with the increase of number of H 2 molecules. It can be regard as ‘fingerprint’ spectrum in experiment to indicate adsorption capacity of H 2 molecules for ScB n · m H 2 nanostructures. |
| Databáze: | OpenAIRE |
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